N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide

C32H43N5O3 — CID 23791843

IUPACN-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C32H43N5O3/c38-30(23-25-9-3-1-4-10-25)34-28-24-27(32(40)36-17-7-15-33-16-20-36)13-14-29(28)35-18-8-19-37(22-21-35)31(39)26-11-5-2-6-12-26/h1,3-4,9-10,13-14,24,26,33H,2,5-8,11-12,15-23H2,(H,34,38)
InChIKeyKOGWGBYDUWVEMW-UHFFFAOYSA-N
MW545.73 g/mol
LogP3.92
Rot. Bonds6

About N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide

N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide (PubChem CID 23791843) has the molecular formula C32H43N5O3 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide
PubChem CID23791843
Molecular FormulaC32H43N5O3
Molecular Weight545.73 g/mol
Exact Mass545.34
IUPAC NameN-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C32H43N5O3/c38-30(23-25-9-3-1-4-10-25)34-28-24-27(32(40)36-17-7-15-33-16-20-36)13-14-29(28)35-18-8-19-37(22-21-35)31(39)26-11-5-2-6-12-26/h1,3-4,9-10,13-14,24,26,33H,2,5-8,11-12,15-23H2,(H,34,38)
InChIKeyKOGWGBYDUWVEMW-UHFFFAOYSA-N
XLogP3.92
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23937986
N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
CID 23880714
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
CID 23819086
3-chloro-N-[2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881997
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 23995738
N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 23823350
N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23990851
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]cyclopropanecarboxamide
CID 23825072
N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23800085
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
CID 23877043
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23740446

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide?
The IUPAC name of N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide (CID 23791843) is N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide?
The InChIKey is KOGWGBYDUWVEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O3/c38-30(23-25-9-3-1-4-10-25)34-28-24-27(32(40)36-17-7-15-33-16-20-36)13-14-29(28)35-18-8-19-37(22-21-35)31(39)26-11-5-2-6-12-26/h1,3-4,9-10,13-14,24,26,33H,2,5-8,11-12,15-23H2,(H,34,38).
What are the key properties of N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide?
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide has a molecular weight of 545.73 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 23791843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).